1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea

C16H21N5O2S — CID 9425923

IUPAC1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea
SMILESCn1nc(CC(=O)NNC(=S)NC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C16H21N5O2S/c1-16(2,3)17-15(24)19-18-13(22)9-12-10-7-5-6-8-11(10)14(23)21(4)20-12/h5-8H,9H2,1-4H3,(H,18,22)(H2,17,19,24)
InChIKeyXFHNJNMEZJTOED-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.77
Rot. Bonds2

About 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea

1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea (PubChem CID 9425923) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea
PubChem CID9425923
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea
SMILESCn1nc(CC(=O)NNC(=S)NC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C16H21N5O2S/c1-16(2,3)17-15(24)19-18-13(22)9-12-10-7-5-6-8-11(10)14(23)21(4)20-12/h5-8H,9H2,1-4H3,(H,18,22)(H2,17,19,24)
InChIKeyXFHNJNMEZJTOED-UHFFFAOYSA-N
XLogP0.77
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea (CID 9425923) is 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea is Cn1nc(CC(=O)NNC(=S)NC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea?
The InChIKey is XFHNJNMEZJTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-16(2,3)17-15(24)19-18-13(22)9-12-10-7-5-6-8-11(10)14(23)21(4)20-12/h5-8H,9H2,1-4H3,(H,18,22)(H2,17,19,24).
What are the key properties of 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea?
1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea has a molecular weight of 347.44 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9425923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).